methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate

C20H19F3N2O3 — CID 169207391

IUPACmethyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(C2(CCN)C=CC=CC2)c2ccc(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C20H19F3N2O3/c1-28-18(27)15-16(19(9-10-24)7-3-2-4-8-19)13-6-5-12(20(21,22)23)11-14(13)25-17(15)26/h2-7,11H,8-10,24H2,1H3,(H,25,26)
InChIKeyBMGDXNXXQSIACP-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.44
Rot. Bonds4

About methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate

methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate (PubChem CID 169207391) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
PubChem CID169207391
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Namemethyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(C2(CCN)C=CC=CC2)c2ccc(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C20H19F3N2O3/c1-28-18(27)15-16(19(9-10-24)7-3-2-4-8-19)13-6-5-12(20(21,22)23)11-14(13)25-17(15)26/h2-7,11H,8-10,24H2,1H3,(H,25,26)
InChIKeyBMGDXNXXQSIACP-UHFFFAOYSA-N
XLogP3.44
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate (CID 169207391) is methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate is COC(=O)c1c(C2(CCN)C=CC=CC2)c2ccc(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The InChIKey is BMGDXNXXQSIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-28-18(27)15-16(19(9-10-24)7-3-2-4-8-19)13-6-5-12(20(21,22)23)11-14(13)25-17(15)26/h2-7,11H,8-10,24H2,1H3,(H,25,26).
What are the key properties of methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 169207391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).